5-amino-2-(4-hydroxypentylamino)benzonitrile

C12H17N3O — CID 106119805

IUPAC5-amino-2-(4-hydroxypentylamino)benzonitrile
SMILESCC(O)CCCNc1ccc(N)cc1C#N
InChIInChI=1S/C12H17N3O/c1-9(16)3-2-6-15-12-5-4-11(14)7-10(12)8-13/h4-5,7,9,15-16H,2-3,6,14H2,1H3
InChIKeyVBKVFXCKISKVHN-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.71
Rot. Bonds5

About 5-amino-2-(4-hydroxypentylamino)benzonitrile

5-amino-2-(4-hydroxypentylamino)benzonitrile (PubChem CID 106119805) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 5-amino-2-(4-hydroxypentylamino)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(4-hydroxypentylamino)benzonitrile
PubChem CID106119805
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name5-amino-2-(4-hydroxypentylamino)benzonitrile
SMILESCC(O)CCCNc1ccc(N)cc1C#N
InChIInChI=1S/C12H17N3O/c1-9(16)3-2-6-15-12-5-4-11(14)7-10(12)8-13/h4-5,7,9,15-16H,2-3,6,14H2,1H3
InChIKeyVBKVFXCKISKVHN-UHFFFAOYSA-N
XLogP1.71
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208
4-amino-3-(4-hydroxypentylamino)benzonitrile
CID 106119787
2-amino-5-(4-hydroxypentylamino)benzonitrile
CID 106119857
5-amino-2-[(3-methyl-2-propan-2-ylbutyl)amino]benzonitrile
CID 102903567
5-amino-2-(2-methylsulfanylethylamino)benzonitrile
CID 63983327
methyl 3-(4-amino-2-cyanoanilino)propanoate
CID 61295014
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
5-amino-2-[3-(3-methyl-2H-imidazol-1-yl)propylamino]benzonitrile;chloride;hydrochloride
CID 18003913
5-amino-2-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 61297301
2-(3-hydroxybutylamino)benzonitrile
CID 64910857

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-hydroxypentylamino)benzonitrile?
The IUPAC name of 5-amino-2-(4-hydroxypentylamino)benzonitrile (CID 106119805) is 5-amino-2-(4-hydroxypentylamino)benzonitrile.
What is the SMILES notation for 5-amino-2-(4-hydroxypentylamino)benzonitrile?
The canonical SMILES for 5-amino-2-(4-hydroxypentylamino)benzonitrile is CC(O)CCCNc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(4-hydroxypentylamino)benzonitrile?
The InChIKey is VBKVFXCKISKVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(16)3-2-6-15-12-5-4-11(14)7-10(12)8-13/h4-5,7,9,15-16H,2-3,6,14H2,1H3.
What are the key properties of 5-amino-2-(4-hydroxypentylamino)benzonitrile?
5-amino-2-(4-hydroxypentylamino)benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-hydroxypentylamino)benzonitrile is sourced from PubChem (CID 106119805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).